REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kn1_1_A DATA FIRST_RESID 59 DATA SEQUENCE RLTLXEEVLL LGLKDREGYT SFWNDCISSG LRGCXLIELA LRGRLQLEAC DATA SEQUENCE GXRRKSLLTR KVICKSDAPT GDVLLDEALK HVKETQPPET VQNWIELLSG DATA SEQUENCE ETWNPLKLHY QLRNVRERLA KNLVEKGVLT TEKQNFLLFD XTTHPLTNNN DATA SEQUENCE IKQRLIKKVQ EAVLDKWVND PHRXDRRLLA LIYLAHASDV LENAFAPLLD DATA SEQUENCE EQYDLATKRV RQLLDLDPEV ECLKANTNEV LWAVVAAFT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 59 R HA 0.000 nan 4.340 nan 0.000 0.208 59 R C 0.000 176.294 176.300 -0.010 0.000 0.893 59 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 59 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 60 L N 2.782 123.999 121.223 -0.010 0.000 2.346 60 L HA 0.730 5.070 4.340 0.001 0.000 0.276 60 L C 1.200 178.063 176.870 -0.012 0.000 1.006 60 L CA -1.180 53.654 54.840 -0.012 0.000 0.817 60 L CB 2.501 44.553 42.059 -0.012 0.000 1.272 60 L HN 0.989 nan 8.230 nan 0.000 0.421 61 T N 0.329 114.876 114.554 -0.012 0.000 2.900 61 T HA 0.379 4.730 4.350 0.001 0.000 0.307 61 T C 0.494 175.187 174.700 -0.012 0.000 1.065 61 T CA -0.638 61.455 62.100 -0.012 0.000 1.105 61 T CB 0.673 69.534 68.868 -0.011 0.000 0.979 61 T HN 0.309 nan 8.240 nan 0.000 0.544 65 E N 0.896 121.089 120.200 -0.013 0.000 2.112 65 E HA -0.037 4.314 4.350 0.001 0.000 0.190 65 E C 1.936 178.521 176.600 -0.025 0.000 0.979 65 E CA 1.104 57.492 56.400 -0.019 0.000 0.814 65 E CB 0.381 30.068 29.700 -0.021 0.000 0.762 65 E HN -0.036 nan 8.360 nan 0.000 0.460 66 V N 1.751 121.650 119.914 -0.026 0.000 2.261 66 V HA -0.268 3.852 4.120 0.001 0.000 0.246 66 V C 2.388 178.470 176.094 -0.020 0.000 1.047 66 V CA 1.576 63.853 62.300 -0.038 0.000 1.015 66 V CB -0.413 31.379 31.823 -0.051 0.000 0.642 66 V HN 0.211 nan 8.190 nan 0.000 0.446 67 L N -0.470 120.761 121.223 0.013 0.000 2.010 67 L HA -0.259 4.081 4.340 0.001 0.000 0.219 67 L C 2.271 179.149 176.870 0.013 0.000 1.077 67 L CA 2.116 56.982 54.840 0.044 0.000 0.773 67 L CB -0.503 41.593 42.059 0.063 0.000 0.892 67 L HN 0.228 nan 8.230 nan 0.000 0.436 68 L N -1.372 119.848 121.223 -0.005 0.000 2.042 68 L HA -0.283 4.058 4.340 0.001 0.000 0.210 68 L C 2.512 179.365 176.870 -0.028 0.000 1.076 68 L CA 1.341 56.171 54.840 -0.017 0.000 0.749 68 L CB -0.510 41.538 42.059 -0.019 0.000 0.893 68 L HN 0.360 nan 8.230 nan 0.000 0.432 69 L N -0.571 120.630 121.223 -0.037 0.000 2.127 69 L HA -0.172 4.169 4.340 0.001 0.000 0.211 69 L C 2.317 179.155 176.870 -0.054 0.000 1.089 69 L CA 1.321 56.128 54.840 -0.055 0.000 0.757 69 L CB -0.825 41.188 42.059 -0.078 0.000 0.899 69 L HN 0.353 nan 8.230 nan 0.000 0.434 70 G N -0.851 107.925 108.800 -0.040 0.000 2.985 70 G HA2 0.027 3.988 3.960 0.001 0.000 0.209 70 G HA3 0.027 3.988 3.960 0.001 0.000 0.209 70 G C 0.369 175.246 174.900 -0.039 0.000 1.165 70 G CA -0.296 44.783 45.100 -0.035 0.000 0.776 70 G HN 0.066 nan 8.290 nan 0.000 0.541 71 L N 0.731 121.930 121.223 -0.040 0.000 2.283 71 L HA 0.477 4.818 4.340 0.001 0.000 0.287 71 L C 1.047 177.881 176.870 -0.061 0.000 1.073 71 L CA -0.195 54.611 54.840 -0.056 0.000 0.822 71 L CB 1.136 43.168 42.059 -0.046 0.000 1.186 71 L HN -0.045 nan 8.230 nan 0.000 0.436 72 K N 1.674 122.028 120.400 -0.078 0.000 2.141 72 K HA 0.101 4.421 4.320 0.001 0.000 0.202 72 K C 0.230 176.795 176.600 -0.058 0.000 1.045 72 K CA 0.795 57.044 56.287 -0.063 0.000 0.971 72 K CB 0.144 32.606 32.500 -0.063 0.000 0.795 72 K HN 0.778 nan 8.250 nan 0.000 0.459 73 D N -1.071 119.282 120.400 -0.079 0.000 2.589 73 D HA 0.091 4.731 4.640 0.001 0.000 0.268 73 D C 0.708 176.955 176.300 -0.088 0.000 1.182 73 D CA -0.582 53.376 54.000 -0.070 0.000 1.087 73 D CB 0.579 41.340 40.800 -0.066 0.000 1.186 73 D HN -0.209 nan 8.370 nan 0.000 0.620 74 R N -0.685 119.762 120.500 -0.089 0.000 2.062 74 R HA -0.046 4.295 4.340 0.001 0.000 0.226 74 R C 1.584 177.790 176.300 -0.157 0.000 1.125 74 R CA 1.110 57.155 56.100 -0.091 0.000 0.966 74 R CB 0.094 30.357 30.300 -0.062 0.000 0.861 74 R HN 0.360 nan 8.270 nan 0.000 0.433 75 E N -1.272 118.769 120.200 -0.264 0.000 2.318 75 E HA 0.119 4.470 4.350 0.001 0.000 0.193 75 E C 0.809 177.026 176.600 -0.637 0.000 0.998 75 E CA 0.800 56.886 56.400 -0.524 0.000 0.859 75 E CB 0.528 29.697 29.700 -0.885 0.000 0.812 75 E HN 0.557 nan 8.360 nan 0.000 0.492 76 G N 0.072 108.611 108.800 -0.436 0.000 2.136 76 G HA2 -0.317 3.644 3.960 0.001 0.000 0.242 76 G HA3 -0.317 3.644 3.960 0.001 0.000 0.242 76 G C 0.309 175.044 174.900 -0.275 0.000 0.989 76 G CA 0.408 45.331 45.100 -0.295 0.000 0.682 76 G HN 0.248 nan 8.290 nan 0.000 0.522 77 Y N 0.756 120.994 120.300 -0.102 0.000 2.616 77 Y HA 0.172 4.722 4.550 0.001 0.000 0.296 77 Y C 2.613 178.384 175.900 -0.215 0.000 1.154 77 Y CA 1.428 59.463 58.100 -0.109 0.000 1.325 77 Y CB -0.101 38.339 38.460 -0.033 0.000 1.007 77 Y HN 0.530 nan 8.280 nan 0.000 0.542 78 T N -4.181 110.266 114.554 -0.179 0.000 3.228 78 T HA 0.347 4.698 4.350 0.001 0.000 0.278 78 T C 0.152 174.455 174.700 -0.661 0.000 1.014 78 T CA -0.348 61.563 62.100 -0.315 0.000 0.904 78 T CB -0.226 68.617 68.868 -0.041 0.000 1.110 78 T HN -0.047 nan 8.240 nan 0.000 0.541 79 S N 1.288 116.517 115.700 -0.784 0.000 2.472 79 S HA 0.781 5.252 4.470 0.001 0.000 0.303 79 S C -1.224 172.864 174.600 -0.854 0.000 1.099 79 S CA -0.622 57.205 58.200 -0.622 0.000 1.077 79 S CB 0.698 63.737 63.200 -0.268 0.000 1.031 79 S HN 0.356 nan 8.310 nan 0.000 0.487 80 F N 1.106 121.109 119.950 0.087 0.000 2.540 80 F HA 0.413 4.940 4.527 0.001 0.000 0.317 80 F C 0.061 175.968 175.800 0.178 0.000 1.104 80 F CA -1.214 56.859 58.000 0.123 0.000 0.913 80 F CB 0.849 39.898 39.000 0.081 0.000 1.170 80 F HN 0.616 nan 8.300 nan 0.000 0.450 81 W N 4.170 125.589 121.300 0.198 0.000 2.126 81 W HA 0.335 4.995 4.660 0.001 0.000 0.346 81 W C -0.702 175.880 176.519 0.106 0.000 1.279 81 W CA 0.235 57.646 57.345 0.109 0.000 1.259 81 W CB 1.292 30.803 29.460 0.085 0.000 1.133 81 W HN 0.836 nan 8.180 nan 0.000 0.592 82 N N -0.033 118.411 118.700 -0.425 0.000 3.373 82 N HA 0.008 4.748 4.740 0.001 0.000 0.275 82 N C -0.664 174.563 175.510 -0.471 0.000 1.489 82 N CA -0.417 52.459 53.050 -0.290 0.000 0.872 82 N CB 0.462 38.877 38.487 -0.120 0.000 1.555 82 N HN 0.250 nan 8.380 nan 0.000 0.500 83 D N -1.195 119.063 120.400 -0.236 0.000 2.347 83 D HA 0.154 4.794 4.640 0.001 0.000 0.213 83 D C 0.673 176.862 176.300 -0.185 0.000 0.985 83 D CA 0.627 54.515 54.000 -0.187 0.000 0.879 83 D CB 0.034 40.789 40.800 -0.076 0.000 0.919 83 D HN 0.522 nan 8.370 nan 0.000 0.526 84 C N -0.340 118.836 119.300 -0.206 0.000 2.500 84 C HA 0.147 4.607 4.460 0.001 0.000 0.279 84 C C 2.543 177.395 174.990 -0.230 0.000 1.288 84 C CA -0.101 58.821 59.018 -0.159 0.000 1.710 84 C CB -0.786 26.866 27.740 -0.146 0.000 2.052 84 C HN 0.458 nan 8.230 nan 0.000 0.488 85 I N 1.691 122.039 120.570 -0.370 0.000 2.439 85 I HA -0.136 4.034 4.170 0.001 0.000 0.251 85 I C 2.352 178.169 176.117 -0.500 0.000 1.139 85 I CA 1.734 62.777 61.300 -0.428 0.000 1.438 85 I CB -0.031 37.690 38.000 -0.465 0.000 1.085 85 I HN 0.386 nan 8.210 nan 0.000 0.427 86 S N -0.700 114.580 115.700 -0.700 0.000 2.428 86 S HA -0.064 4.406 4.470 0.001 0.000 0.230 86 S C 1.978 176.547 174.600 -0.052 0.000 1.014 86 S CA 1.053 59.045 58.200 -0.346 0.000 0.957 86 S CB -0.191 62.921 63.200 -0.146 0.000 0.784 86 S HN 0.387 nan 8.310 nan 0.000 0.499 87 S N 1.781 117.448 115.700 -0.054 0.000 2.357 87 S HA 0.114 4.584 4.470 0.001 0.000 0.221 87 S C 2.231 176.914 174.600 0.138 0.000 1.031 87 S CA 0.932 59.200 58.200 0.114 0.000 0.982 87 S CB -1.057 62.260 63.200 0.195 0.000 0.853 87 S HN 0.713 nan 8.310 nan 0.000 0.458 88 G N 2.131 110.880 108.800 -0.086 0.000 2.574 88 G HA2 -0.244 3.716 3.960 0.001 0.000 0.220 88 G HA3 -0.244 3.716 3.960 0.001 0.000 0.220 88 G C 1.274 176.098 174.900 -0.126 0.000 1.173 88 G CA 1.080 46.011 45.100 -0.281 0.000 0.772 88 G HN 0.473 nan 8.290 nan 0.000 0.585 89 L N -0.671 120.527 121.223 -0.041 0.000 2.201 89 L HA 0.022 4.362 4.340 0.001 0.000 0.212 89 L C 3.079 179.993 176.870 0.072 0.000 1.105 89 L CA 0.794 55.653 54.840 0.031 0.000 0.775 89 L CB -0.250 41.875 42.059 0.110 0.000 0.913 89 L HN 0.131 nan 8.230 nan 0.000 0.440 90 R N -0.137 120.431 120.500 0.113 0.000 2.148 90 R HA -0.039 4.302 4.340 0.001 0.000 0.223 90 R C 2.390 178.784 176.300 0.156 0.000 1.088 90 R CA 0.980 57.163 56.100 0.137 0.000 0.985 90 R CB -0.477 29.918 30.300 0.159 0.000 0.880 90 R HN 0.368 nan 8.270 nan 0.000 0.451 91 G N 0.615 109.547 108.800 0.221 0.000 2.421 91 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 91 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 91 G C 0.699 175.655 174.900 0.092 0.000 1.171 91 G CA 0.543 45.796 45.100 0.256 0.000 0.775 91 G HN 0.290 nan 8.290 nan 0.000 0.543 95 I N 1.048 121.612 120.570 -0.009 0.000 2.286 95 I HA -0.187 3.984 4.170 0.001 0.000 0.248 95 I C 2.481 178.580 176.117 -0.029 0.000 1.115 95 I CA 1.279 62.564 61.300 -0.024 0.000 1.392 95 I CB -0.031 37.950 38.000 -0.031 0.000 1.065 95 I HN 0.325 nan 8.210 nan 0.000 0.418 96 E N 0.860 121.045 120.200 -0.025 0.000 2.051 96 E HA -0.196 4.154 4.350 0.001 0.000 0.192 96 E C 2.365 178.946 176.600 -0.032 0.000 0.991 96 E CA 1.291 57.676 56.400 -0.026 0.000 0.799 96 E CB -0.260 29.427 29.700 -0.022 0.000 0.748 96 E HN 0.492 nan 8.360 nan 0.000 0.449 97 L N 0.332 121.529 121.223 -0.043 0.000 2.083 97 L HA -0.170 4.171 4.340 0.001 0.000 0.209 97 L C 2.552 179.394 176.870 -0.047 0.000 1.083 97 L CA 0.982 55.789 54.840 -0.054 0.000 0.752 97 L CB -0.479 41.529 42.059 -0.084 0.000 0.899 97 L HN 0.066 nan 8.230 nan 0.000 0.433 98 A N 0.470 123.265 122.820 -0.042 0.000 1.845 98 A HA -0.162 4.159 4.320 0.001 0.000 0.215 98 A C 2.181 179.751 177.584 -0.022 0.000 1.195 98 A CA 1.341 53.359 52.037 -0.030 0.000 0.616 98 A CB -0.820 18.166 19.000 -0.024 0.000 0.832 98 A HN 0.351 nan 8.150 nan 0.000 0.443 99 L N -0.890 120.320 121.223 -0.022 0.000 2.261 99 L HA -0.167 4.173 4.340 0.001 0.000 0.216 99 L C 1.965 178.826 176.870 -0.015 0.000 1.114 99 L CA 1.092 55.922 54.840 -0.016 0.000 0.777 99 L CB -0.447 41.602 42.059 -0.017 0.000 0.910 99 L HN 0.358 nan 8.230 nan 0.000 0.440 100 R N 0.117 120.605 120.500 -0.019 0.000 2.480 100 R HA 0.207 4.548 4.340 0.001 0.000 0.277 100 R C 1.065 177.354 176.300 -0.018 0.000 1.008 100 R CA 0.505 56.594 56.100 -0.018 0.000 1.090 100 R CB 0.335 30.622 30.300 -0.022 0.000 1.234 100 R HN 0.333 nan 8.270 nan 0.000 0.549 101 G N 1.837 110.627 108.800 -0.017 0.000 2.198 101 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 101 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 101 G C 0.953 175.840 174.900 -0.020 0.000 1.025 101 G CA 0.121 45.212 45.100 -0.014 0.000 0.769 101 G HN 0.232 nan 8.290 nan 0.000 0.507 102 R N -1.080 119.403 120.500 -0.030 0.000 2.156 102 R HA 0.362 4.702 4.340 0.001 0.000 0.207 102 R C 1.303 177.575 176.300 -0.047 0.000 1.040 102 R CA 0.825 56.901 56.100 -0.040 0.000 1.013 102 R CB -0.045 30.224 30.300 -0.052 0.000 0.931 102 R HN 0.541 nan 8.270 nan 0.000 0.465 103 L N -0.124 121.071 121.223 -0.047 0.000 2.350 103 L HA 0.497 4.838 4.340 0.001 0.000 0.260 103 L C -0.544 176.312 176.870 -0.023 0.000 1.015 103 L CA -0.793 54.018 54.840 -0.048 0.000 0.821 103 L CB 2.418 44.427 42.059 -0.084 0.000 1.370 103 L HN -0.149 nan 8.230 nan 0.000 0.416 104 Q N 0.515 120.310 119.800 -0.009 0.000 2.511 104 Q HA 0.610 4.950 4.340 0.001 0.000 0.289 104 Q C -1.738 174.274 176.000 0.020 0.000 1.021 104 Q CA -0.771 55.036 55.803 0.008 0.000 0.785 104 Q CB 3.229 31.973 28.738 0.009 0.000 1.472 104 Q HN 0.460 nan 8.270 nan 0.000 0.411 105 L N 1.891 123.132 121.223 0.031 0.000 2.312 105 L HA 0.304 4.644 4.340 0.001 0.000 0.281 105 L C 0.207 177.097 176.870 0.034 0.000 1.070 105 L CA -0.624 54.240 54.840 0.039 0.000 0.805 105 L CB 1.024 43.111 42.059 0.046 0.000 1.174 105 L HN 0.583 nan 8.230 nan 0.000 0.434 106 E N 1.632 121.854 120.200 0.037 0.000 2.565 106 E HA -0.091 4.259 4.350 0.001 0.000 0.268 106 E C 0.140 176.755 176.600 0.024 0.000 1.000 106 E CA 0.540 56.958 56.400 0.030 0.000 0.964 106 E CB 1.005 30.724 29.700 0.032 0.000 0.955 106 E HN 0.653 nan 8.360 nan 0.000 0.459 107 A N 2.680 125.511 122.820 0.019 0.000 2.603 107 A HA 0.060 4.380 4.320 0.001 0.000 0.277 107 A C 1.698 179.288 177.584 0.011 0.000 1.158 107 A CA 0.294 52.340 52.037 0.014 0.000 0.962 107 A CB -0.602 18.405 19.000 0.013 0.000 1.189 107 A HN 0.723 nan 8.150 nan 0.000 0.552 108 C N -1.301 118.006 119.300 0.012 0.000 2.500 108 C HA 0.478 4.938 4.460 0.001 0.000 0.279 108 C C 1.557 176.552 174.990 0.007 0.000 1.288 108 C CA 0.648 59.671 59.018 0.009 0.000 1.710 108 C CB -1.254 26.492 27.740 0.011 0.000 2.052 108 C HN 0.518 nan 8.230 nan 0.000 0.488 112 R N 1.786 122.284 120.500 -0.002 0.000 2.307 112 R HA 0.316 4.657 4.340 0.001 0.000 0.200 112 R C 0.594 176.893 176.300 -0.002 0.000 0.893 112 R CA 0.575 56.674 56.100 -0.002 0.000 1.042 112 R CB -0.021 30.278 30.300 -0.002 0.000 1.059 112 R HN 0.044 nan 8.270 nan 0.000 0.530 113 K N 0.905 121.304 120.400 -0.000 0.000 2.087 113 K HA 0.505 4.825 4.320 0.001 0.000 0.255 113 K C -0.306 176.296 176.600 0.003 0.000 0.988 113 K CA -0.298 55.990 56.287 0.002 0.000 0.915 113 K CB 1.917 34.420 32.500 0.005 0.000 1.043 113 K HN 0.273 nan 8.250 nan 0.000 0.457 114 S N 1.124 116.826 115.700 0.004 0.000 2.707 114 S HA 0.216 4.686 4.470 0.001 0.000 0.276 114 S C 1.403 176.013 174.600 0.017 0.000 1.179 114 S CA -0.804 57.401 58.200 0.008 0.000 0.992 114 S CB 0.527 63.731 63.200 0.007 0.000 1.030 114 S HN 0.479 nan 8.310 nan 0.000 0.554 115 L N 0.307 121.546 121.223 0.026 0.000 2.042 115 L HA -0.119 4.221 4.340 0.001 0.000 0.210 115 L C 2.095 178.985 176.870 0.034 0.000 1.076 115 L CA 1.249 56.115 54.840 0.043 0.000 0.749 115 L CB -0.584 41.516 42.059 0.069 0.000 0.893 115 L HN 0.605 nan 8.230 nan 0.000 0.432 116 L N -1.058 120.177 121.223 0.020 0.000 2.376 116 L HA -0.134 4.206 4.340 0.001 0.000 0.219 116 L C 2.348 179.218 176.870 -0.000 0.000 1.133 116 L CA 1.299 56.142 54.840 0.005 0.000 0.816 116 L CB -0.417 41.639 42.059 -0.005 0.000 0.933 116 L HN 0.342 nan 8.230 nan 0.000 0.449 117 T N -1.662 112.895 114.554 0.005 0.000 2.985 117 T HA 0.126 4.476 4.350 0.001 0.000 0.254 117 T C 0.994 175.699 174.700 0.007 0.000 1.021 117 T CA -0.369 61.731 62.100 -0.000 0.000 0.957 117 T CB 0.286 69.153 68.868 -0.003 0.000 1.047 117 T HN 0.079 nan 8.240 nan 0.000 0.511 118 R N 1.909 122.420 120.500 0.019 0.000 2.539 118 R HA 0.431 4.771 4.340 0.001 0.000 0.275 118 R C -0.062 176.263 176.300 0.040 0.000 1.077 118 R CA -0.196 55.920 56.100 0.027 0.000 1.097 118 R CB 0.717 31.036 30.300 0.031 0.000 1.018 118 R HN 0.246 nan 8.270 nan 0.000 0.483 119 K N 1.070 121.497 120.400 0.045 0.000 2.098 119 K HA 0.270 4.591 4.320 0.001 0.000 0.261 119 K C -0.577 176.079 176.600 0.095 0.000 0.987 119 K CA -0.651 55.677 56.287 0.069 0.000 0.916 119 K CB 1.677 34.211 32.500 0.056 0.000 1.039 119 K HN 0.186 nan 8.250 nan 0.000 0.455 120 V N 4.179 124.187 119.914 0.157 0.000 2.432 120 V HA 0.181 4.301 4.120 0.001 0.000 0.275 120 V C -0.046 176.113 176.094 0.108 0.000 1.043 120 V CA -0.563 61.817 62.300 0.134 0.000 0.925 120 V CB 0.876 32.799 31.823 0.166 0.000 0.985 120 V HN 0.515 nan 8.190 nan 0.000 0.466 121 I N 4.219 124.820 120.570 0.051 0.000 2.378 121 I HA 0.239 4.409 4.170 0.001 0.000 0.291 121 I C 0.324 176.442 176.117 0.001 0.000 0.992 121 I CA -0.559 60.763 61.300 0.036 0.000 1.154 121 I CB 1.256 39.275 38.000 0.032 0.000 1.315 121 I HN 0.654 nan 8.210 nan 0.000 0.448 122 C N 7.948 127.246 119.300 -0.003 0.000 2.459 122 C HA 0.144 4.605 4.460 0.001 0.000 0.358 122 C C 1.684 176.669 174.990 -0.009 0.000 1.162 122 C CA -0.505 58.499 59.018 -0.025 0.000 1.559 122 C CB -1.314 26.413 27.740 -0.021 0.000 2.132 122 C HN 0.940 nan 8.230 nan 0.000 0.536 123 K N 3.502 123.894 120.400 -0.013 0.000 2.426 123 K HA 0.160 4.481 4.320 0.001 0.000 0.193 123 K C 0.408 177.004 176.600 -0.007 0.000 1.028 123 K CA 0.382 56.666 56.287 -0.006 0.000 1.047 123 K CB 0.121 32.619 32.500 -0.004 0.000 0.821 123 K HN 0.507 nan 8.250 nan 0.000 0.513 124 S N 1.242 116.933 115.700 -0.014 0.000 2.584 124 S HA 0.097 4.567 4.470 0.001 0.000 0.280 124 S C -1.461 173.127 174.600 -0.021 0.000 1.162 124 S CA -0.747 57.445 58.200 -0.014 0.000 0.951 124 S CB 1.286 64.478 63.200 -0.014 0.000 1.108 124 S HN 0.340 nan 8.310 nan 0.000 0.464 125 D N 3.101 123.492 120.400 -0.016 0.000 2.395 125 D HA 0.319 4.959 4.640 0.001 0.000 0.226 125 D C 0.749 177.036 176.300 -0.021 0.000 1.146 125 D CA -0.112 53.876 54.000 -0.020 0.000 0.830 125 D CB 0.100 40.893 40.800 -0.012 0.000 0.958 125 D HN 0.679 nan 8.370 nan 0.000 0.501 126 A N 2.125 124.934 122.820 -0.019 0.000 2.520 126 A HA 0.353 4.674 4.320 0.001 0.000 0.245 126 A C -1.956 175.615 177.584 -0.022 0.000 1.072 126 A CA -0.891 51.135 52.037 -0.018 0.000 0.761 126 A CB -0.146 18.845 19.000 -0.015 0.000 1.004 126 A HN 0.180 nan 8.150 nan 0.000 0.499 127 P HA 0.079 nan 4.420 nan 0.000 0.269 127 P C 0.718 178.004 177.300 -0.023 0.000 1.209 127 P CA 0.315 63.400 63.100 -0.024 0.000 0.776 127 P CB 0.833 32.520 31.700 -0.021 0.000 0.876 128 T N -2.387 112.151 114.554 -0.026 0.000 3.014 128 T HA 0.248 4.598 4.350 0.001 0.000 0.250 128 T C 1.312 175.999 174.700 -0.021 0.000 1.060 128 T CA 0.691 62.776 62.100 -0.024 0.000 1.040 128 T CB -0.800 68.052 68.868 -0.027 0.000 0.971 128 T HN 0.658 nan 8.240 nan 0.000 0.497 129 G N 1.478 110.265 108.800 -0.022 0.000 2.147 129 G HA2 -0.197 3.763 3.960 0.001 0.000 0.244 129 G HA3 -0.197 3.763 3.960 0.001 0.000 0.244 129 G C -0.347 174.541 174.900 -0.021 0.000 1.005 129 G CA 0.178 45.266 45.100 -0.020 0.000 0.713 129 G HN 0.741 nan 8.290 nan 0.000 0.515 130 D N -0.103 120.284 120.400 -0.023 0.000 2.408 130 D HA 0.456 5.097 4.640 0.001 0.000 0.243 130 D C 1.306 177.591 176.300 -0.025 0.000 1.075 130 D CA -0.210 53.777 54.000 -0.023 0.000 0.832 130 D CB 1.769 42.556 40.800 -0.021 0.000 1.162 130 D HN 0.013 nan 8.370 nan 0.000 0.515 131 V N 4.413 124.313 119.914 -0.024 0.000 2.469 131 V HA -0.229 3.892 4.120 0.001 0.000 0.251 131 V C 2.048 178.127 176.094 -0.025 0.000 1.064 131 V CA 1.743 64.028 62.300 -0.025 0.000 1.066 131 V CB -0.164 31.645 31.823 -0.023 0.000 0.667 131 V HN 0.567 nan 8.190 nan 0.000 0.461 132 L N -1.372 119.840 121.223 -0.018 0.000 2.162 132 L HA -0.025 4.315 4.340 0.001 0.000 0.205 132 L C 2.242 179.103 176.870 -0.016 0.000 1.086 132 L CA 1.168 56.003 54.840 -0.008 0.000 0.778 132 L CB -0.532 41.531 42.059 0.007 0.000 0.928 132 L HN 0.211 nan 8.230 nan 0.000 0.446 133 L N -0.180 121.029 121.223 -0.022 0.000 2.079 133 L HA -0.233 4.107 4.340 0.001 0.000 0.210 133 L C 2.129 178.970 176.870 -0.049 0.000 1.081 133 L CA 1.167 55.987 54.840 -0.033 0.000 0.752 133 L CB -0.572 41.468 42.059 -0.031 0.000 0.896 133 L HN 0.335 nan 8.230 nan 0.000 0.433 134 D N -0.339 120.032 120.400 -0.048 0.000 2.117 134 D HA -0.162 4.479 4.640 0.001 0.000 0.198 134 D C 2.089 178.335 176.300 -0.089 0.000 0.982 134 D CA 0.829 54.793 54.000 -0.061 0.000 0.828 134 D CB -0.046 40.724 40.800 -0.050 0.000 0.967 134 D HN 0.296 nan 8.370 nan 0.000 0.464 135 E N 0.528 120.675 120.200 -0.089 0.000 2.049 135 E HA -0.222 4.128 4.350 0.001 0.000 0.198 135 E C 2.050 178.547 176.600 -0.171 0.000 1.007 135 E CA 1.243 57.554 56.400 -0.148 0.000 0.809 135 E CB -0.076 29.580 29.700 -0.074 0.000 0.749 135 E HN 0.195 nan 8.360 nan 0.000 0.450 136 A N 0.954 123.739 122.820 -0.057 0.000 1.902 136 A HA -0.179 4.141 4.320 0.001 0.000 0.217 136 A C 2.140 179.653 177.584 -0.118 0.000 1.181 136 A CA 1.194 53.214 52.037 -0.029 0.000 0.623 136 A CB -0.508 18.471 19.000 -0.035 0.000 0.818 136 A HN 0.250 nan 8.150 nan 0.000 0.443 137 L N -0.163 120.987 121.223 -0.123 0.000 2.109 137 L HA -0.051 4.290 4.340 0.001 0.000 0.207 137 L C 2.272 179.083 176.870 -0.099 0.000 1.086 137 L CA 2.432 57.193 54.840 -0.133 0.000 0.760 137 L CB -0.422 41.578 42.059 -0.098 0.000 0.910 137 L HN 0.452 nan 8.230 nan 0.000 0.437 138 K N -1.462 118.876 120.400 -0.103 0.000 2.097 138 K HA -0.221 4.100 4.320 0.001 0.000 0.206 138 K C 1.986 178.592 176.600 0.009 0.000 1.049 138 K CA 1.824 58.063 56.287 -0.080 0.000 0.933 138 K CB -0.254 32.161 32.500 -0.141 0.000 0.717 138 K HN 0.566 nan 8.250 nan 0.000 0.442 139 H N -0.741 118.377 119.070 0.081 0.000 2.357 139 H HA -0.052 4.505 4.556 0.000 0.000 0.301 139 H C 1.725 177.185 175.328 0.221 0.000 1.082 139 H CA 1.208 57.402 56.048 0.245 0.000 1.342 139 H CB 0.315 30.314 29.762 0.393 0.000 1.389 139 H HN -0.025 nan 8.280 nan 0.000 0.511 140 V N 1.267 121.163 119.914 -0.030 0.000 3.444 140 V HA -0.135 3.985 4.120 0.001 0.000 0.271 140 V C 1.962 178.077 176.094 0.035 0.000 1.188 140 V CA 1.280 63.445 62.300 -0.226 0.000 1.168 140 V CB -0.376 31.068 31.823 -0.632 0.000 0.810 140 V HN 0.380 nan 8.190 nan 0.000 0.500 141 K N 0.250 120.706 120.400 0.094 0.000 2.287 141 K HA 0.039 4.360 4.320 0.001 0.000 0.199 141 K C 1.805 178.491 176.600 0.142 0.000 1.061 141 K CA 0.525 56.866 56.287 0.089 0.000 0.976 141 K CB 0.372 32.901 32.500 0.047 0.000 0.898 141 K HN 0.459 nan 8.250 nan 0.000 0.492 142 E N 0.380 120.706 120.200 0.209 0.000 2.140 142 E HA 0.018 4.369 4.350 0.001 0.000 0.191 142 E C -0.078 176.679 176.600 0.262 0.000 0.973 142 E CA 0.393 56.926 56.400 0.222 0.000 0.829 142 E CB 0.297 30.148 29.700 0.252 0.000 0.781 142 E HN 0.045 nan 8.360 nan 0.000 0.466 143 T N 1.724 116.499 114.554 0.367 0.000 2.871 143 T HA 0.091 4.442 4.350 0.001 0.000 0.296 143 T C -0.299 174.525 174.700 0.207 0.000 0.998 143 T CA 0.731 63.023 62.100 0.320 0.000 1.162 143 T CB 0.369 69.437 68.868 0.333 0.000 0.947 143 T HN 0.039 nan 8.240 nan 0.000 0.536 144 Q N 2.674 122.553 119.800 0.131 0.000 2.594 144 Q HA 0.408 4.748 4.340 0.001 0.000 0.278 144 Q C -2.352 173.680 176.000 0.052 0.000 0.961 144 Q CA -1.288 54.568 55.803 0.089 0.000 0.844 144 Q CB 1.202 29.996 28.738 0.093 0.000 1.475 144 Q HN 0.432 nan 8.270 nan 0.000 0.389 145 P HA 0.237 nan 4.420 nan 0.000 0.273 145 P C -2.603 174.722 177.300 0.041 0.000 1.258 145 P CA -0.806 62.315 63.100 0.035 0.000 0.802 145 P CB -0.549 31.161 31.700 0.017 0.000 1.040 146 P HA 0.170 nan 4.420 nan 0.000 0.272 146 P C -0.128 177.194 177.300 0.037 0.000 1.240 146 P CA 0.312 63.476 63.100 0.107 0.000 0.791 146 P CB 0.459 32.225 31.700 0.111 0.000 0.978 147 E N -0.587 119.647 120.200 0.057 0.000 2.320 147 E HA 0.335 4.685 4.350 0.001 0.000 0.264 147 E C -0.169 176.432 176.600 0.001 0.000 0.923 147 E CA -0.543 55.771 56.400 -0.143 0.000 0.796 147 E CB 1.270 30.604 29.700 -0.610 0.000 1.262 147 E HN 0.432 nan 8.360 nan 0.000 0.428 148 T N -2.483 112.034 114.554 -0.061 0.000 2.754 148 T HA 0.157 4.508 4.350 0.001 0.000 0.286 148 T C 1.520 176.278 174.700 0.097 0.000 0.997 148 T CA -0.679 61.436 62.100 0.026 0.000 0.982 148 T CB 0.566 69.422 68.868 -0.021 0.000 1.027 148 T HN 0.139 nan 8.240 nan 0.000 0.529 149 V N 1.675 121.654 119.914 0.108 0.000 2.233 149 V HA -0.226 3.894 4.120 0.001 0.000 0.247 149 V C 3.052 179.185 176.094 0.065 0.000 1.050 149 V CA 2.190 64.567 62.300 0.129 0.000 1.010 149 V CB -1.143 30.723 31.823 0.071 0.000 0.637 149 V HN 0.895 nan 8.190 nan 0.000 0.444 150 Q N -0.128 119.654 119.800 -0.030 0.000 2.152 150 Q HA -0.268 4.073 4.340 0.001 0.000 0.206 150 Q C 2.063 178.009 176.000 -0.089 0.000 0.985 150 Q CA 2.219 57.967 55.803 -0.091 0.000 0.863 150 Q CB -0.377 28.294 28.738 -0.110 0.000 0.904 150 Q HN 0.715 nan 8.270 nan 0.000 0.422 151 N N -0.610 118.013 118.700 -0.128 0.000 2.166 151 N HA -0.164 4.577 4.740 0.001 0.000 0.186 151 N C 1.088 176.419 175.510 -0.298 0.000 1.019 151 N CA 1.103 54.004 53.050 -0.248 0.000 0.856 151 N CB -0.099 38.173 38.487 -0.359 0.000 0.993 151 N HN 0.310 nan 8.380 nan 0.000 0.426 152 W N 1.014 122.250 121.300 -0.106 0.000 2.379 152 W HA 0.029 4.689 4.660 0.000 0.000 0.307 152 W C 1.873 178.351 176.519 -0.067 0.000 1.200 152 W CA 0.315 57.600 57.345 -0.099 0.000 1.297 152 W CB -0.235 29.185 29.460 -0.067 0.000 1.140 152 W HN 0.009 nan 8.180 nan 0.000 0.507 153 I N 0.313 120.993 120.570 0.184 0.000 2.208 153 I HA -0.329 3.841 4.170 0.001 0.000 0.245 153 I C 2.115 178.269 176.117 0.062 0.000 1.097 153 I CA 1.532 62.898 61.300 0.110 0.000 1.363 153 I CB -0.590 37.414 38.000 0.006 0.000 1.051 153 I HN 0.112 nan 8.210 nan 0.000 0.413 154 E N 0.826 121.021 120.200 -0.008 0.000 2.015 154 E HA -0.201 4.150 4.350 0.001 0.000 0.191 154 E C 2.344 178.925 176.600 -0.033 0.000 0.991 154 E CA 1.076 57.453 56.400 -0.037 0.000 0.802 154 E CB -0.230 29.421 29.700 -0.081 0.000 0.759 154 E HN 0.383 nan 8.360 nan 0.000 0.447 155 L N 0.778 121.948 121.223 -0.088 0.000 2.034 155 L HA -0.275 4.066 4.340 0.001 0.000 0.217 155 L C 2.432 179.333 176.870 0.051 0.000 1.077 155 L CA 1.262 56.041 54.840 -0.101 0.000 0.769 155 L CB -0.343 41.508 42.059 -0.347 0.000 0.890 155 L HN 0.188 nan 8.230 nan 0.000 0.435 156 L N -1.315 119.990 121.223 0.136 0.000 2.418 156 L HA -0.047 4.293 4.340 0.001 0.000 0.218 156 L C 2.030 178.978 176.870 0.129 0.000 1.125 156 L CA 0.731 55.679 54.840 0.180 0.000 0.835 156 L CB -0.153 42.039 42.059 0.222 0.000 0.953 156 L HN 0.299 nan 8.230 nan 0.000 0.454 157 S N -1.614 114.141 115.700 0.091 0.000 2.539 157 S HA 0.295 4.766 4.470 0.001 0.000 0.221 157 S C 1.328 175.949 174.600 0.034 0.000 0.987 157 S CA 0.241 58.489 58.200 0.080 0.000 0.929 157 S CB 0.903 64.151 63.200 0.080 0.000 0.832 157 S HN 0.392 nan 8.310 nan 0.000 0.492 158 G N 1.713 110.516 108.800 0.005 0.000 2.182 158 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 158 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 158 G C -0.113 174.717 174.900 -0.117 0.000 1.042 158 G CA 0.136 45.205 45.100 -0.051 0.000 0.775 158 G HN 0.565 nan 8.290 nan 0.000 0.501 159 E N 1.121 121.268 120.200 -0.089 0.000 2.452 159 E HA 0.414 4.765 4.350 0.001 0.000 0.293 159 E C 0.972 177.501 176.600 -0.118 0.000 1.535 159 E CA 0.552 56.887 56.400 -0.107 0.000 1.816 159 E CB -0.103 29.567 29.700 -0.050 0.000 1.494 159 E HN 0.602 nan 8.360 nan 0.000 0.464 160 T N -3.612 110.828 114.554 -0.190 0.000 2.901 160 T HA 0.359 4.710 4.350 0.001 0.000 0.293 160 T C -0.252 174.293 174.700 -0.259 0.000 1.084 160 T CA -0.853 61.172 62.100 -0.126 0.000 1.008 160 T CB 0.772 69.605 68.868 -0.058 0.000 1.170 160 T HN 0.282 nan 8.240 nan 0.000 0.509 161 W N 0.660 121.962 121.300 0.003 0.000 2.846 161 W HA 0.427 5.087 4.660 0.000 0.000 0.391 161 W C 0.668 177.193 176.519 0.010 0.000 1.011 161 W CA -0.663 56.687 57.345 0.008 0.000 1.832 161 W CB 0.661 30.123 29.460 0.004 0.000 1.151 161 W HN 0.562 nan 8.180 nan 0.000 0.582 162 N N 1.444 120.244 118.700 0.168 0.000 2.422 162 N HA 0.142 4.882 4.740 0.001 0.000 0.266 162 N C -1.724 173.843 175.510 0.095 0.000 1.007 162 N CA -1.749 51.374 53.050 0.120 0.000 0.941 162 N CB 1.919 40.454 38.487 0.080 0.000 1.115 162 N HN -0.186 nan 8.380 nan 0.000 0.492 163 P HA -0.111 nan 4.420 nan 0.000 0.217 163 P C 1.452 178.801 177.300 0.082 0.000 1.148 163 P CA 1.066 64.212 63.100 0.077 0.000 0.828 163 P CB 0.401 32.140 31.700 0.064 0.000 0.783 164 L N -0.930 120.348 121.223 0.090 0.000 2.217 164 L HA -0.108 4.232 4.340 0.001 0.000 0.211 164 L C 1.976 178.969 176.870 0.205 0.000 1.107 164 L CA 1.383 56.299 54.840 0.126 0.000 0.783 164 L CB -0.561 41.560 42.059 0.104 0.000 0.919 164 L HN 0.001 nan 8.230 nan 0.000 0.442 165 K N -0.186 120.308 120.400 0.158 0.000 2.459 165 K HA 0.042 4.363 4.320 0.001 0.000 0.193 165 K C 1.900 178.579 176.600 0.131 0.000 1.030 165 K CA 0.310 56.718 56.287 0.203 0.000 1.026 165 K CB 0.206 32.747 32.500 0.068 0.000 0.809 165 K HN 0.289 nan 8.250 nan 0.000 0.504 166 L N 0.701 121.970 121.223 0.078 0.000 2.093 166 L HA -0.173 4.167 4.340 0.001 0.000 0.208 166 L C 2.397 179.260 176.870 -0.011 0.000 1.085 166 L CA 1.479 56.332 54.840 0.022 0.000 0.755 166 L CB -0.613 41.458 42.059 0.021 0.000 0.904 166 L HN 0.414 nan 8.230 nan 0.000 0.435 167 H N -2.881 116.101 119.070 -0.148 0.000 2.563 167 H HA -0.125 4.431 4.556 0.001 0.000 0.272 167 H C 1.618 176.725 175.328 -0.369 0.000 1.005 167 H CA 0.778 56.700 56.048 -0.210 0.000 1.171 167 H CB -0.468 29.163 29.762 -0.218 0.000 1.351 167 H HN 0.320 nan 8.280 nan 0.000 0.602 168 Y N 1.309 121.236 120.300 -0.622 0.000 2.561 168 Y HA -0.078 4.473 4.550 0.001 0.000 0.291 168 Y C 1.307 177.075 175.900 -0.219 0.000 1.141 168 Y CA 0.190 57.883 58.100 -0.679 0.000 1.303 168 Y CB 0.122 38.291 38.460 -0.485 0.000 1.015 168 Y HN 0.439 nan 8.280 nan 0.000 0.547 169 Q N 1.100 120.914 119.800 0.023 0.000 2.288 169 Q HA 0.330 4.670 4.340 0.001 0.000 0.254 169 Q C -1.107 174.960 176.000 0.113 0.000 0.932 169 Q CA -0.321 55.528 55.803 0.076 0.000 0.902 169 Q CB 0.783 29.542 28.738 0.035 0.000 1.203 169 Q HN 0.299 nan 8.270 nan 0.000 0.415 170 L N 4.191 125.493 121.223 0.130 0.000 2.265 170 L HA 0.456 4.796 4.340 0.001 0.000 0.288 170 L C 0.268 177.190 176.870 0.086 0.000 1.058 170 L CA -0.463 54.450 54.840 0.122 0.000 0.809 170 L CB 0.720 42.856 42.059 0.128 0.000 1.179 170 L HN 0.706 nan 8.230 nan 0.000 0.429 171 R N 2.811 123.348 120.500 0.062 0.000 2.674 171 R HA 0.382 4.722 4.340 0.001 0.000 0.266 171 R C 0.110 176.415 176.300 0.008 0.000 1.016 171 R CA -0.975 55.145 56.100 0.034 0.000 1.062 171 R CB 0.660 30.976 30.300 0.026 0.000 1.142 171 R HN 0.590 nan 8.270 nan 0.000 0.517 172 N N -0.330 118.355 118.700 -0.024 0.000 2.735 172 N HA -0.167 4.574 4.740 0.001 0.000 0.248 172 N C 0.886 176.350 175.510 -0.078 0.000 1.083 172 N CA 0.615 53.629 53.050 -0.061 0.000 0.703 172 N CB -1.329 37.135 38.487 -0.039 0.000 1.005 172 N HN 0.351 nan 8.380 nan 0.000 0.550 173 V N 0.264 120.133 119.914 -0.075 0.000 2.287 173 V HA -0.271 3.849 4.120 0.001 0.000 0.248 173 V C 2.497 178.502 176.094 -0.148 0.000 1.053 173 V CA 2.239 64.506 62.300 -0.055 0.000 1.027 173 V CB -0.242 31.609 31.823 0.046 0.000 0.646 173 V HN 0.429 nan 8.190 nan 0.000 0.447 174 R N -0.351 119.951 120.500 -0.330 0.000 2.073 174 R HA -0.191 4.150 4.340 0.001 0.000 0.234 174 R C 2.440 178.621 176.300 -0.198 0.000 1.134 174 R CA 1.834 57.718 56.100 -0.359 0.000 0.952 174 R CB -0.376 29.575 30.300 -0.582 0.000 0.850 174 R HN 0.593 nan 8.270 nan 0.000 0.433 175 E N 0.567 120.671 120.200 -0.160 0.000 2.070 175 E HA -0.245 4.106 4.350 0.001 0.000 0.197 175 E C 2.067 178.602 176.600 -0.109 0.000 1.004 175 E CA 1.530 57.867 56.400 -0.105 0.000 0.805 175 E CB 0.119 29.779 29.700 -0.067 0.000 0.744 175 E HN 0.229 nan 8.360 nan 0.000 0.451 176 R N -0.008 120.440 120.500 -0.087 0.000 2.092 176 R HA -0.071 4.269 4.340 0.001 0.000 0.231 176 R C 2.532 178.787 176.300 -0.076 0.000 1.119 176 R CA 0.952 57.010 56.100 -0.069 0.000 0.970 176 R CB -0.246 30.028 30.300 -0.043 0.000 0.864 176 R HN 0.215 nan 8.270 nan 0.000 0.440 177 L N 0.074 121.252 121.223 -0.074 0.000 2.046 177 L HA -0.162 4.178 4.340 0.001 0.000 0.208 177 L C 2.597 179.403 176.870 -0.106 0.000 1.077 177 L CA 1.330 56.131 54.840 -0.065 0.000 0.747 177 L CB -0.561 41.477 42.059 -0.036 0.000 0.896 177 L HN 0.288 nan 8.230 nan 0.000 0.432 178 A N -0.412 122.314 122.820 -0.158 0.000 1.930 178 A HA -0.190 4.130 4.320 0.001 0.000 0.217 178 A C 2.334 179.724 177.584 -0.322 0.000 1.175 178 A CA 1.380 53.261 52.037 -0.260 0.000 0.627 178 A CB -0.291 18.499 19.000 -0.349 0.000 0.815 178 A HN 0.271 nan 8.150 nan 0.000 0.443 179 K N -0.353 119.899 120.400 -0.246 0.000 2.026 179 K HA -0.154 4.167 4.320 0.001 0.000 0.208 179 K C 1.840 178.371 176.600 -0.115 0.000 1.048 179 K CA 1.315 57.497 56.287 -0.175 0.000 0.929 179 K CB -0.277 32.160 32.500 -0.105 0.000 0.713 179 K HN 0.386 nan 8.250 nan 0.000 0.439 180 N N 1.278 119.924 118.700 -0.091 0.000 2.061 180 N HA -0.175 4.565 4.740 0.001 0.000 0.193 180 N C 1.846 177.319 175.510 -0.062 0.000 1.030 180 N CA 1.243 54.255 53.050 -0.063 0.000 0.856 180 N CB -0.302 38.156 38.487 -0.049 0.000 1.023 180 N HN 0.154 nan 8.380 nan 0.000 0.424 181 L N 0.196 121.372 121.223 -0.078 0.000 2.201 181 L HA -0.077 4.263 4.340 0.001 0.000 0.212 181 L C 2.219 179.054 176.870 -0.058 0.000 1.105 181 L CA 0.427 55.230 54.840 -0.063 0.000 0.775 181 L CB -0.279 41.742 42.059 -0.064 0.000 0.913 181 L HN -0.021 nan 8.230 nan 0.000 0.440 182 V N -0.134 119.730 119.914 -0.083 0.000 2.358 182 V HA -0.253 3.868 4.120 0.001 0.000 0.246 182 V C 2.358 178.435 176.094 -0.027 0.000 1.047 182 V CA 1.640 63.914 62.300 -0.045 0.000 1.035 182 V CB -0.351 31.445 31.823 -0.046 0.000 0.658 182 V HN 0.421 nan 8.190 nan 0.000 0.452 183 E N 0.008 120.187 120.200 -0.035 0.000 2.118 183 E HA -0.228 4.123 4.350 0.001 0.000 0.195 183 E C 2.013 178.602 176.600 -0.019 0.000 0.992 183 E CA 1.184 57.570 56.400 -0.023 0.000 0.804 183 E CB -0.066 29.619 29.700 -0.026 0.000 0.741 183 E HN 0.540 nan 8.360 nan 0.000 0.458 184 K N -0.863 119.524 120.400 -0.022 0.000 2.487 184 K HA 0.065 4.386 4.320 0.001 0.000 0.192 184 K C 0.854 177.446 176.600 -0.013 0.000 1.027 184 K CA 0.506 56.783 56.287 -0.017 0.000 1.054 184 K CB 0.696 33.185 32.500 -0.019 0.000 0.824 184 K HN 0.248 nan 8.250 nan 0.000 0.510 185 G N 1.092 109.885 108.800 -0.011 0.000 2.143 185 G HA2 -0.239 3.721 3.960 0.001 0.000 0.248 185 G HA3 -0.239 3.721 3.960 0.001 0.000 0.248 185 G C 0.714 175.610 174.900 -0.006 0.000 0.991 185 G CA 0.359 45.455 45.100 -0.006 0.000 0.689 185 G HN 0.182 nan 8.290 nan 0.000 0.522 186 V N -0.536 119.372 119.914 -0.010 0.000 2.825 186 V HA 0.364 4.484 4.120 0.001 0.000 0.246 186 V C 1.527 177.618 176.094 -0.005 0.000 1.068 186 V CA 1.658 63.952 62.300 -0.010 0.000 1.088 186 V CB -0.077 31.736 31.823 -0.016 0.000 0.733 186 V HN 0.417 nan 8.190 nan 0.000 0.468 187 L N -0.896 120.327 121.223 -0.001 0.000 2.256 187 L HA 0.667 5.008 4.340 0.001 0.000 0.261 187 L C 0.197 177.100 176.870 0.055 0.000 1.022 187 L CA -0.422 54.434 54.840 0.027 0.000 0.828 187 L CB 2.051 44.131 42.059 0.036 0.000 1.374 187 L HN 0.126 nan 8.230 nan 0.000 0.436 188 T N -3.213 111.394 114.554 0.087 0.000 2.676 188 T HA 0.546 4.897 4.350 0.001 0.000 0.269 188 T C -0.554 174.248 174.700 0.170 0.000 0.952 188 T CA -0.692 61.468 62.100 0.101 0.000 1.040 188 T CB 1.686 70.578 68.868 0.041 0.000 1.352 188 T HN 0.462 nan 8.240 nan 0.000 0.554 189 T N 1.371 115.965 114.554 0.066 0.000 2.824 189 T HA 0.569 4.920 4.350 0.001 0.000 0.282 189 T C -1.081 173.569 174.700 -0.083 0.000 0.993 189 T CA -0.599 61.473 62.100 -0.047 0.000 0.967 189 T CB 1.282 70.166 68.868 0.027 0.000 0.960 189 T HN 0.608 nan 8.240 nan 0.000 0.441 190 E N 2.011 122.123 120.200 -0.147 0.000 2.325 190 E HA 0.232 4.582 4.350 0.001 0.000 0.248 190 E C -0.779 175.740 176.600 -0.134 0.000 0.912 190 E CA -0.733 55.604 56.400 -0.106 0.000 0.782 190 E CB 1.506 31.165 29.700 -0.068 0.000 1.264 190 E HN 0.344 nan 8.360 nan 0.000 0.417 191 K N 2.591 122.920 120.400 -0.119 0.000 2.447 191 K HA 0.028 4.349 4.320 0.001 0.000 0.281 191 K C -0.579 175.920 176.600 -0.168 0.000 1.031 191 K CA 0.753 56.969 56.287 -0.118 0.000 1.019 191 K CB 0.460 32.908 32.500 -0.087 0.000 0.918 191 K HN 0.380 nan 8.250 nan 0.000 0.476 192 Q N 2.882 122.543 119.800 -0.232 0.000 2.397 192 Q HA 0.349 4.690 4.340 0.001 0.000 0.275 192 Q C -1.168 174.531 176.000 -0.501 0.000 1.090 192 Q CA -1.077 54.464 55.803 -0.437 0.000 0.809 192 Q CB 1.880 30.195 28.738 -0.705 0.000 1.362 192 Q HN 0.531 nan 8.270 nan 0.000 0.431 193 N N 2.170 120.557 118.700 -0.521 0.000 2.816 193 N HA 0.270 5.011 4.740 0.001 0.000 0.236 193 N C -1.341 173.879 175.510 -0.484 0.000 1.076 193 N CA -0.077 52.736 53.050 -0.396 0.000 0.902 193 N CB 0.389 38.743 38.487 -0.223 0.000 1.149 193 N HN 0.318 nan 8.380 nan 0.000 0.506 194 F N 0.844 120.573 119.950 -0.368 0.000 2.450 194 F HA 0.071 4.599 4.527 0.001 0.000 0.339 194 F C 1.940 177.495 175.800 -0.408 0.000 1.146 194 F CA -0.739 56.960 58.000 -0.503 0.000 1.267 194 F CB 0.588 38.970 39.000 -1.030 0.000 1.178 194 F HN 0.210 nan 8.300 nan 0.000 0.585 195 L N 2.050 123.235 121.223 -0.063 0.000 2.085 195 L HA -0.261 4.079 4.340 0.001 0.000 0.218 195 L C 1.466 178.295 176.870 -0.068 0.000 1.080 195 L CA 2.086 56.888 54.840 -0.063 0.000 0.776 195 L CB -0.600 41.438 42.059 -0.036 0.000 0.891 195 L HN 0.657 nan 8.230 nan 0.000 0.437 196 L N -2.565 118.581 121.223 -0.128 0.000 2.664 196 L HA 0.237 4.577 4.340 0.001 0.000 0.233 196 L C -0.532 176.470 176.870 0.219 0.000 1.113 196 L CA -0.372 54.501 54.840 0.054 0.000 0.896 196 L CB 0.092 42.263 42.059 0.186 0.000 1.163 196 L HN 0.259 nan 8.230 nan 0.000 0.497 197 F N -4.096 115.929 119.950 0.125 0.000 2.744 197 F HA 0.520 5.048 4.527 0.001 0.000 0.311 197 F C -1.204 174.687 175.800 0.152 0.000 1.144 197 F CA -1.541 56.529 58.000 0.116 0.000 0.938 197 F CB 0.413 39.476 39.000 0.106 0.000 1.292 197 F HN -0.322 nan 8.300 nan 0.000 0.444 201 T N 0.113 114.557 114.554 -0.185 0.000 2.938 201 T HA 0.672 5.023 4.350 0.001 0.000 0.285 201 T C -0.668 173.738 174.700 -0.490 0.000 1.028 201 T CA -0.906 61.086 62.100 -0.179 0.000 1.005 201 T CB 1.477 70.379 68.868 0.058 0.000 1.157 201 T HN 0.592 nan 8.240 nan 0.000 0.550 202 H N 1.093 120.166 119.070 0.005 0.000 2.423 202 H HA 0.362 4.918 4.556 0.001 0.000 0.237 202 H C -2.732 172.572 175.328 -0.040 0.000 1.391 202 H CA -1.537 54.501 56.048 -0.016 0.000 1.453 202 H CB 0.560 30.311 29.762 -0.020 0.000 1.484 202 H HN 0.437 nan 8.280 nan 0.000 0.505 203 P HA -0.035 nan 4.420 nan 0.000 0.272 203 P C 0.285 177.585 177.300 0.001 0.000 1.230 203 P CA -0.728 62.359 63.100 -0.021 0.000 0.788 203 P CB 1.086 32.766 31.700 -0.032 0.000 0.949 204 L N 2.509 123.719 121.223 -0.022 0.000 2.500 204 L HA 0.088 4.428 4.340 0.001 0.000 0.272 204 L C 1.224 178.088 176.870 -0.009 0.000 1.149 204 L CA 1.111 55.942 54.840 -0.015 0.000 0.897 204 L CB -0.362 41.681 42.059 -0.027 0.000 1.178 204 L HN 0.532 nan 8.230 nan 0.000 0.473 205 T N 0.259 114.812 114.554 -0.001 0.000 3.042 205 T HA 0.089 4.439 4.350 0.001 0.000 0.245 205 T C 0.942 175.641 174.700 -0.003 0.000 1.029 205 T CA 0.062 62.161 62.100 -0.001 0.000 1.120 205 T CB -0.235 68.635 68.868 0.004 0.000 0.917 205 T HN 0.460 nan 8.240 nan 0.000 0.467 206 N N 2.496 121.194 118.700 -0.004 0.000 2.807 206 N HA 0.171 4.911 4.740 0.001 0.000 0.259 206 N C 0.505 176.012 175.510 -0.006 0.000 1.149 206 N CA -0.220 52.828 53.050 -0.004 0.000 1.042 206 N CB -0.456 38.028 38.487 -0.005 0.000 1.367 206 N HN 0.200 nan 8.380 nan 0.000 0.516 207 N N 2.371 121.067 118.700 -0.005 0.000 2.309 207 N HA -0.080 4.661 4.740 0.001 0.000 0.182 207 N C 0.736 176.244 175.510 -0.004 0.000 1.018 207 N CA 0.605 53.652 53.050 -0.006 0.000 0.876 207 N CB 0.238 38.722 38.487 -0.005 0.000 0.972 207 N HN 0.574 nan 8.380 nan 0.000 0.434 208 N N 1.328 120.026 118.700 -0.002 0.000 2.106 208 N HA -0.131 4.610 4.740 0.001 0.000 0.188 208 N C 2.001 177.510 175.510 -0.001 0.000 1.029 208 N CA 0.551 53.600 53.050 -0.001 0.000 0.848 208 N CB -0.291 38.196 38.487 0.000 0.000 1.007 208 N HN 0.274 nan 8.380 nan 0.000 0.423 209 I N 1.563 122.131 120.570 -0.003 0.000 2.264 209 I HA -0.290 3.880 4.170 0.001 0.000 0.248 209 I C 2.410 178.524 176.117 -0.005 0.000 1.111 209 I CA 1.350 62.648 61.300 -0.004 0.000 1.382 209 I CB 0.052 38.049 38.000 -0.006 0.000 1.060 209 I HN -0.020 nan 8.210 nan 0.000 0.418 210 K N 1.031 121.427 120.400 -0.007 0.000 2.026 210 K HA -0.220 4.101 4.320 0.001 0.000 0.208 210 K C 2.257 178.854 176.600 -0.005 0.000 1.048 210 K CA 2.401 58.682 56.287 -0.009 0.000 0.929 210 K CB -0.799 31.694 32.500 -0.013 0.000 0.713 210 K HN 0.445 nan 8.250 nan 0.000 0.439 211 Q N 1.031 120.830 119.800 -0.001 0.000 2.050 211 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 211 Q C 2.303 178.308 176.000 0.008 0.000 0.980 211 Q CA 1.986 57.791 55.803 0.004 0.000 0.840 211 Q CB -0.699 28.043 28.738 0.005 0.000 0.898 211 Q HN 0.477 nan 8.270 nan 0.000 0.424 212 R N -0.564 119.939 120.500 0.006 0.000 2.103 212 R HA -0.109 4.232 4.340 0.001 0.000 0.242 212 R C 2.417 178.722 176.300 0.009 0.000 1.142 212 R CA 1.612 57.717 56.100 0.009 0.000 0.960 212 R CB -0.467 29.836 30.300 0.006 0.000 0.858 212 R HN 0.543 nan 8.270 nan 0.000 0.439 213 L N 0.854 122.079 121.223 0.003 0.000 2.027 213 L HA -0.115 4.226 4.340 0.001 0.000 0.206 213 L C 1.987 178.859 176.870 0.004 0.000 1.074 213 L CA 1.613 56.453 54.840 0.000 0.000 0.745 213 L CB -0.329 41.724 42.059 -0.009 0.000 0.898 213 L HN 0.103 nan 8.230 nan 0.000 0.433 214 I N -0.338 120.234 120.570 0.004 0.000 2.226 214 I HA -0.319 3.852 4.170 0.001 0.000 0.245 214 I C 2.574 178.713 176.117 0.038 0.000 1.100 214 I CA 1.648 62.956 61.300 0.012 0.000 1.374 214 I CB -0.222 37.784 38.000 0.011 0.000 1.057 214 I HN 0.318 nan 8.210 nan 0.000 0.413 215 K N 0.956 121.377 120.400 0.035 0.000 2.057 215 K HA -0.217 4.103 4.320 0.001 0.000 0.206 215 K C 2.243 178.873 176.600 0.051 0.000 1.050 215 K CA 1.285 57.599 56.287 0.045 0.000 0.935 215 K CB -0.039 32.481 32.500 0.033 0.000 0.715 215 K HN 0.034 nan 8.250 nan 0.000 0.439 216 K N 0.326 120.750 120.400 0.039 0.000 2.074 216 K HA -0.150 4.171 4.320 0.001 0.000 0.209 216 K C 1.815 178.449 176.600 0.057 0.000 1.048 216 K CA 1.767 58.078 56.287 0.040 0.000 0.926 216 K CB -0.031 32.483 32.500 0.025 0.000 0.713 216 K HN 0.059 nan 8.250 nan 0.000 0.444 217 V N 0.998 120.948 119.914 0.060 0.000 2.346 217 V HA -0.191 3.929 4.120 0.001 0.000 0.244 217 V C 2.384 178.579 176.094 0.170 0.000 1.037 217 V CA 1.399 63.749 62.300 0.083 0.000 1.029 217 V CB -0.414 31.423 31.823 0.024 0.000 0.663 217 V HN 0.370 nan 8.190 nan 0.000 0.454 218 Q N 0.025 119.932 119.800 0.179 0.000 2.014 218 Q HA -0.277 4.064 4.340 0.001 0.000 0.207 218 Q C 2.302 178.372 176.000 0.117 0.000 0.993 218 Q CA 2.215 58.139 55.803 0.203 0.000 0.850 218 Q CB -0.221 28.607 28.738 0.150 0.000 0.916 218 Q HN 0.671 nan 8.270 nan 0.000 0.417 219 E N -0.211 120.044 120.200 0.092 0.000 2.265 219 E HA -0.150 4.200 4.350 0.001 0.000 0.196 219 E C 1.746 178.410 176.600 0.107 0.000 0.996 219 E CA 0.676 57.123 56.400 0.079 0.000 0.832 219 E CB -0.040 29.698 29.700 0.063 0.000 0.756 219 E HN 0.340 nan 8.360 nan 0.000 0.491 220 A N 1.073 123.969 122.820 0.127 0.000 2.066 220 A HA -0.078 4.242 4.320 0.001 0.000 0.218 220 A C 2.216 179.981 177.584 0.301 0.000 1.157 220 A CA 1.145 53.285 52.037 0.172 0.000 0.670 220 A CB -0.092 18.993 19.000 0.141 0.000 0.804 220 A HN 0.216 nan 8.150 nan 0.000 0.453 221 V N -4.618 115.407 119.914 0.185 0.000 3.427 221 V HA 0.389 4.510 4.120 0.001 0.000 0.305 221 V C 0.848 176.863 176.094 -0.132 0.000 1.412 221 V CA -0.044 62.275 62.300 0.033 0.000 1.086 221 V CB -0.258 31.448 31.823 -0.194 0.000 0.964 221 V HN 0.131 nan 8.190 nan 0.000 0.439 222 L N 0.783 122.014 121.223 0.013 0.000 2.692 222 L HA 0.537 4.877 4.340 0.001 0.000 0.213 222 L C 1.851 178.774 176.870 0.090 0.000 1.546 222 L CA 1.398 56.228 54.840 -0.017 0.000 2.855 222 L CB -0.522 41.514 42.059 -0.040 0.000 2.652 222 L HN 0.166 nan 8.230 nan 0.000 0.901 223 D N 0.001 120.440 120.400 0.066 0.000 2.123 223 D HA -0.159 4.481 4.640 0.001 0.000 0.196 223 D C 1.386 177.744 176.300 0.097 0.000 0.992 223 D CA 1.222 55.265 54.000 0.072 0.000 0.833 223 D CB -0.086 40.740 40.800 0.045 0.000 0.954 223 D HN 0.212 nan 8.370 nan 0.000 0.455 224 K N -0.152 120.312 120.400 0.107 0.000 2.487 224 K HA -0.031 4.290 4.320 0.001 0.000 0.192 224 K C 0.552 177.222 176.600 0.115 0.000 1.027 224 K CA -0.210 56.130 56.287 0.088 0.000 1.054 224 K CB -0.040 32.500 32.500 0.067 0.000 0.824 224 K HN 0.386 nan 8.250 nan 0.000 0.510 225 W N 2.171 123.459 121.300 -0.020 0.000 2.257 225 W HA 0.034 4.694 4.660 0.001 0.000 0.337 225 W C -0.866 175.642 176.519 -0.019 0.000 1.321 225 W CA 0.430 57.760 57.345 -0.025 0.000 1.267 225 W CB 0.511 29.947 29.460 -0.041 0.000 1.187 225 W HN -0.341 nan 8.180 nan 0.000 0.565 226 V N 6.936 126.317 119.914 -0.888 0.000 2.789 226 V HA 0.047 4.167 4.120 0.001 0.000 0.311 226 V C 1.046 176.536 176.094 -1.007 0.000 1.073 226 V CA -0.816 61.085 62.300 -0.665 0.000 0.921 226 V CB 1.798 33.414 31.823 -0.345 0.000 1.009 226 V HN 0.635 nan 8.190 nan 0.000 0.426 227 N N 1.662 120.079 118.700 -0.473 0.000 2.334 227 N HA -0.133 4.608 4.740 0.001 0.000 0.187 227 N C 0.387 175.724 175.510 -0.288 0.000 1.016 227 N CA 1.257 54.162 53.050 -0.242 0.000 0.879 227 N CB 0.151 38.618 38.487 -0.032 0.000 0.965 227 N HN 0.869 nan 8.380 nan 0.000 0.438 228 D N -0.067 120.129 120.400 -0.340 0.000 2.329 228 D HA 0.210 4.851 4.640 0.001 0.000 0.232 228 D C -1.820 174.302 176.300 -0.297 0.000 1.088 228 D CA -2.045 51.807 54.000 -0.246 0.000 0.835 228 D CB 1.653 42.365 40.800 -0.147 0.000 1.078 228 D HN -0.099 nan 8.370 nan 0.000 0.495 229 P HA -0.051 nan 4.420 nan 0.000 0.216 229 P C 0.495 177.749 177.300 -0.076 0.000 1.153 229 P CA 1.088 64.072 63.100 -0.193 0.000 0.844 229 P CB 0.085 31.701 31.700 -0.140 0.000 0.787 230 H N -1.648 117.460 119.070 0.063 0.000 2.563 230 H HA 0.125 4.682 4.556 0.001 0.000 0.272 230 H C 1.521 176.863 175.328 0.022 0.000 1.005 230 H CA -0.200 55.897 56.048 0.081 0.000 1.171 230 H CB -0.259 29.553 29.762 0.083 0.000 1.351 230 H HN 0.020 nan 8.280 nan 0.000 0.602 234 R N 1.747 122.271 120.500 0.041 0.000 2.091 234 R HA -0.081 4.259 4.340 0.001 0.000 0.238 234 R C 2.016 178.321 176.300 0.008 0.000 1.136 234 R CA 1.460 57.580 56.100 0.034 0.000 0.959 234 R CB 0.013 30.328 30.300 0.027 0.000 0.856 234 R HN 0.384 nan 8.270 nan 0.000 0.437 235 R N 0.460 120.963 120.500 0.005 0.000 2.117 235 R HA -0.186 4.154 4.340 0.001 0.000 0.243 235 R C 2.022 178.322 176.300 0.000 0.000 1.143 235 R CA 1.438 57.536 56.100 -0.003 0.000 0.968 235 R CB -0.254 30.046 30.300 -0.001 0.000 0.863 235 R HN 0.129 nan 8.270 nan 0.000 0.444 236 L N 0.182 121.411 121.223 0.010 0.000 2.179 236 L HA -0.004 4.337 4.340 0.001 0.000 0.208 236 L C 1.886 178.763 176.870 0.011 0.000 1.096 236 L CA 1.243 56.091 54.840 0.012 0.000 0.779 236 L CB -0.385 41.687 42.059 0.022 0.000 0.922 236 L HN 0.273 nan 8.230 nan 0.000 0.443 237 L N -0.277 120.959 121.223 0.022 0.000 2.044 237 L HA 0.015 4.355 4.340 0.001 0.000 0.205 237 L C 2.459 179.364 176.870 0.058 0.000 1.075 237 L CA 1.953 56.809 54.840 0.028 0.000 0.747 237 L CB -0.878 41.229 42.059 0.080 0.000 0.903 237 L HN 0.196 nan 8.230 nan 0.000 0.435 238 A N -0.521 122.322 122.820 0.039 0.000 1.972 238 A HA -0.183 4.138 4.320 0.001 0.000 0.219 238 A C 2.209 179.812 177.584 0.032 0.000 1.169 238 A CA 1.802 53.862 52.037 0.039 0.000 0.635 238 A CB -0.998 17.980 19.000 -0.036 0.000 0.810 238 A HN 0.521 nan 8.150 nan 0.000 0.446 239 L N -0.105 121.119 121.223 0.001 0.000 2.017 239 L HA -0.106 4.234 4.340 0.001 0.000 0.208 239 L C 2.172 179.024 176.870 -0.030 0.000 1.073 239 L CA 1.793 56.622 54.840 -0.018 0.000 0.745 239 L CB -0.503 41.545 42.059 -0.019 0.000 0.894 239 L HN 0.411 nan 8.230 nan 0.000 0.432 240 I N -1.551 118.990 120.570 -0.049 0.000 2.142 240 I HA -0.348 3.822 4.170 0.001 0.000 0.240 240 I C 2.283 178.346 176.117 -0.090 0.000 1.078 240 I CA 1.535 62.774 61.300 -0.101 0.000 1.343 240 I CB -0.428 37.472 38.000 -0.166 0.000 1.046 240 I HN 0.231 nan 8.210 nan 0.000 0.405 241 Y N 0.608 120.893 120.300 -0.025 0.000 2.128 241 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 241 Y C 2.357 178.227 175.900 -0.050 0.000 1.154 241 Y CA 1.552 59.642 58.100 -0.018 0.000 1.149 241 Y CB -0.686 37.743 38.460 -0.051 0.000 0.976 241 Y HN 0.090 nan 8.280 nan 0.000 0.505 242 L N -1.167 120.080 121.223 0.041 0.000 2.044 242 L HA -0.172 4.168 4.340 0.001 0.000 0.205 242 L C 2.697 179.484 176.870 -0.137 0.000 1.075 242 L CA 1.014 55.777 54.840 -0.129 0.000 0.747 242 L CB -0.927 41.050 42.059 -0.137 0.000 0.903 242 L HN 0.188 nan 8.230 nan 0.000 0.435 243 A N -0.363 122.407 122.820 -0.084 0.000 1.917 243 A HA -0.345 3.976 4.320 0.001 0.000 0.219 243 A C 2.126 179.657 177.584 -0.090 0.000 1.182 243 A CA 2.348 54.325 52.037 -0.100 0.000 0.633 243 A CB -0.932 18.005 19.000 -0.105 0.000 0.819 243 A HN 0.565 nan 8.150 nan 0.000 0.448 244 H N -0.262 118.737 119.070 -0.118 0.000 2.293 244 H HA 0.065 4.621 4.556 0.001 0.000 0.300 244 H C 2.212 177.489 175.328 -0.084 0.000 1.082 244 H CA 2.120 58.118 56.048 -0.083 0.000 1.308 244 H CB -0.397 29.345 29.762 -0.033 0.000 1.375 244 H HN 0.376 nan 8.280 nan 0.000 0.495 245 A N -0.464 122.273 122.820 -0.138 0.000 1.986 245 A HA -0.191 4.130 4.320 0.001 0.000 0.220 245 A C 2.420 179.821 177.584 -0.305 0.000 1.171 245 A CA 2.069 53.952 52.037 -0.256 0.000 0.640 245 A CB -0.640 18.067 19.000 -0.488 0.000 0.811 245 A HN 0.520 nan 8.150 nan 0.000 0.451 246 S N -1.944 113.584 115.700 -0.288 0.000 2.524 246 S HA 0.164 4.635 4.470 0.001 0.000 0.216 246 S C 0.659 175.133 174.600 -0.210 0.000 0.987 246 S CA 0.648 58.698 58.200 -0.250 0.000 0.909 246 S CB 0.042 63.106 63.200 -0.226 0.000 0.781 246 S HN 0.681 nan 8.310 nan 0.000 0.521 247 D N -0.093 120.172 120.400 -0.226 0.000 3.006 247 D HA -0.144 4.497 4.640 0.001 0.000 0.205 247 D C 0.837 177.056 176.300 -0.135 0.000 1.075 247 D CA 0.960 54.842 54.000 -0.196 0.000 1.000 247 D CB -1.622 39.083 40.800 -0.158 0.000 1.097 247 D HN 0.381 nan 8.370 nan 0.000 0.426 248 V N -1.887 117.947 119.914 -0.134 0.000 3.541 248 V HA 0.206 4.326 4.120 0.001 0.000 0.267 248 V C 2.176 178.183 176.094 -0.145 0.000 1.213 248 V CA 0.914 63.146 62.300 -0.113 0.000 1.149 248 V CB -0.077 31.689 31.823 -0.096 0.000 0.822 248 V HN 0.273 nan 8.190 nan 0.000 0.462 249 L N 1.416 122.536 121.223 -0.172 0.000 2.056 249 L HA -0.012 4.329 4.340 0.001 0.000 0.207 249 L C 2.452 179.075 176.870 -0.412 0.000 1.078 249 L CA 2.438 57.104 54.840 -0.289 0.000 0.749 249 L CB -0.725 41.198 42.059 -0.227 0.000 0.901 249 L HN 0.479 nan 8.230 nan 0.000 0.433 250 E N -0.095 119.980 120.200 -0.208 0.000 2.219 250 E HA -0.252 4.098 4.350 0.001 0.000 0.198 250 E C 1.822 178.371 176.600 -0.085 0.000 0.998 250 E CA 1.369 57.713 56.400 -0.093 0.000 0.818 250 E CB -0.264 29.466 29.700 0.051 0.000 0.741 250 E HN 0.551 nan 8.360 nan 0.000 0.477 251 N N 0.096 118.725 118.700 -0.118 0.000 2.223 251 N HA -0.146 4.595 4.740 0.001 0.000 0.185 251 N C 1.445 176.907 175.510 -0.080 0.000 1.016 251 N CA 1.344 54.351 53.050 -0.073 0.000 0.863 251 N CB -0.505 37.937 38.487 -0.075 0.000 0.983 251 N HN 0.325 nan 8.380 nan 0.000 0.429 252 A N -0.203 122.483 122.820 -0.222 0.000 2.014 252 A HA -0.003 4.317 4.320 0.001 0.000 0.218 252 A C 1.339 178.986 177.584 0.105 0.000 1.163 252 A CA 0.801 52.743 52.037 -0.159 0.000 0.652 252 A CB -0.370 18.430 19.000 -0.333 0.000 0.808 252 A HN 0.144 nan 8.150 nan 0.000 0.449 253 F N -0.858 119.141 119.950 0.081 0.000 2.656 253 F HA 0.326 4.854 4.527 0.001 0.000 0.291 253 F C 2.526 178.451 175.800 0.209 0.000 1.122 253 F CA -0.419 57.674 58.000 0.155 0.000 1.427 253 F CB -0.996 38.109 39.000 0.175 0.000 1.125 253 F HN 0.225 nan 8.300 nan 0.000 0.583 254 A N 1.060 124.049 122.820 0.281 0.000 1.972 254 A HA -0.102 4.219 4.320 0.001 0.000 0.219 254 A C -0.118 177.506 177.584 0.066 0.000 1.169 254 A CA 1.378 53.479 52.037 0.108 0.000 0.635 254 A CB -1.971 17.054 19.000 0.042 0.000 0.810 254 A HN 0.220 nan 8.150 nan 0.000 0.446 255 P HA 0.047 nan 4.420 nan 0.000 0.230 255 P C 0.187 177.526 177.300 0.064 0.000 1.158 255 P CA 0.427 63.562 63.100 0.059 0.000 0.769 255 P CB -0.092 31.643 31.700 0.059 0.000 0.807 256 L N -0.596 120.692 121.223 0.109 0.000 2.464 256 L HA 0.084 4.425 4.340 0.001 0.000 0.264 256 L C 0.888 177.793 176.870 0.059 0.000 1.199 256 L CA -0.698 54.202 54.840 0.100 0.000 0.818 256 L CB 0.031 42.183 42.059 0.154 0.000 1.102 256 L HN -0.135 nan 8.230 nan 0.000 0.473 257 L N 1.529 122.778 121.223 0.042 0.000 2.456 257 L HA -0.018 4.322 4.340 0.001 0.000 0.272 257 L C 1.153 178.052 176.870 0.047 0.000 1.189 257 L CA -0.249 54.607 54.840 0.026 0.000 0.846 257 L CB 0.387 42.455 42.059 0.015 0.000 1.111 257 L HN 0.637 nan 8.230 nan 0.000 0.475 258 D N 0.985 121.400 120.400 0.026 0.000 2.248 258 D HA -0.290 4.350 4.640 0.001 0.000 0.189 258 D C 1.793 178.138 176.300 0.076 0.000 1.011 258 D CA 2.087 56.115 54.000 0.047 0.000 0.868 258 D CB 0.104 40.912 40.800 0.014 0.000 0.931 258 D HN 0.690 nan 8.370 nan 0.000 0.449 259 E N -0.097 120.121 120.200 0.029 0.000 2.072 259 E HA -0.184 4.167 4.350 0.001 0.000 0.191 259 E C 2.065 178.647 176.600 -0.031 0.000 0.985 259 E CA 0.825 57.224 56.400 -0.000 0.000 0.801 259 E CB 0.079 29.772 29.700 -0.012 0.000 0.750 259 E HN 0.406 nan 8.360 nan 0.000 0.452 260 Q N -0.448 119.335 119.800 -0.028 0.000 2.084 260 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 260 Q C 2.102 178.024 176.000 -0.130 0.000 0.978 260 Q CA 1.581 57.336 55.803 -0.081 0.000 0.844 260 Q CB -0.584 28.124 28.738 -0.049 0.000 0.898 260 Q HN 0.386 nan 8.270 nan 0.000 0.426 261 Y N 2.927 123.138 120.300 -0.148 0.000 2.081 261 Y HA -0.298 4.252 4.550 0.001 0.000 0.280 261 Y C 1.794 177.573 175.900 -0.201 0.000 1.163 261 Y CA 2.180 60.180 58.100 -0.166 0.000 1.135 261 Y CB -0.275 38.145 38.460 -0.067 0.000 0.970 261 Y HN 0.120 nan 8.280 nan 0.000 0.498 262 D N 0.025 120.344 120.400 -0.136 0.000 2.123 262 D HA -0.197 4.443 4.640 0.001 0.000 0.196 262 D C 2.205 178.322 176.300 -0.305 0.000 0.992 262 D CA 1.484 55.359 54.000 -0.207 0.000 0.833 262 D CB -0.653 40.103 40.800 -0.074 0.000 0.954 262 D HN 0.384 nan 8.370 nan 0.000 0.455 263 L N 1.266 122.322 121.223 -0.279 0.000 1.976 263 L HA -0.120 4.220 4.340 0.001 0.000 0.209 263 L C 2.338 178.932 176.870 -0.459 0.000 1.071 263 L CA 1.929 56.582 54.840 -0.311 0.000 0.746 263 L CB -0.982 40.929 42.059 -0.247 0.000 0.890 263 L HN -0.004 nan 8.230 nan 0.000 0.432 264 A N -1.331 121.151 122.820 -0.563 0.000 1.869 264 A HA -0.334 3.986 4.320 0.001 0.000 0.218 264 A C 2.264 179.417 177.584 -0.718 0.000 1.203 264 A CA 3.087 54.656 52.037 -0.779 0.000 0.638 264 A CB -1.534 16.735 19.000 -1.217 0.000 0.831 264 A HN 0.551 nan 8.150 nan 0.000 0.450 265 T N 0.190 114.314 114.554 -0.717 0.000 2.597 265 T HA -0.220 4.130 4.350 0.001 0.000 0.267 265 T C 2.361 176.859 174.700 -0.336 0.000 1.053 265 T CA 3.496 65.310 62.100 -0.476 0.000 1.165 265 T CB -0.858 67.702 68.868 -0.514 0.000 0.863 265 T HN 0.824 nan 8.240 nan 0.000 0.427 266 K N 1.472 121.679 120.400 -0.322 0.000 2.034 266 K HA -0.214 4.107 4.320 0.001 0.000 0.214 266 K C 2.283 178.704 176.600 -0.297 0.000 1.051 266 K CA 2.246 58.381 56.287 -0.253 0.000 0.931 266 K CB -1.035 31.328 32.500 -0.227 0.000 0.715 266 K HN 0.435 nan 8.250 nan 0.000 0.446 267 R N -0.383 119.840 120.500 -0.463 0.000 2.081 267 R HA -0.022 4.319 4.340 0.001 0.000 0.235 267 R C 2.537 178.583 176.300 -0.423 0.000 1.131 267 R CA 1.369 57.081 56.100 -0.647 0.000 0.960 267 R CB -0.605 28.957 30.300 -1.231 0.000 0.856 267 R HN 0.311 nan 8.270 nan 0.000 0.436 268 V N 0.433 120.141 119.914 -0.344 0.000 2.261 268 V HA -0.274 3.847 4.120 0.001 0.000 0.246 268 V C 2.313 178.301 176.094 -0.177 0.000 1.047 268 V CA 1.969 64.140 62.300 -0.215 0.000 1.015 268 V CB -0.467 31.279 31.823 -0.128 0.000 0.642 268 V HN 0.277 nan 8.190 nan 0.000 0.446 269 R N -0.465 119.936 120.500 -0.166 0.000 2.105 269 R HA -0.244 4.097 4.340 0.001 0.000 0.239 269 R C 2.467 178.735 176.300 -0.053 0.000 1.135 269 R CA 1.985 58.020 56.100 -0.108 0.000 0.967 269 R CB -0.315 29.934 30.300 -0.085 0.000 0.861 269 R HN 0.657 nan 8.270 nan 0.000 0.442 270 Q N 0.440 120.204 119.800 -0.060 0.000 2.030 270 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 270 Q C 2.072 178.119 176.000 0.078 0.000 0.986 270 Q CA 1.749 57.558 55.803 0.009 0.000 0.843 270 Q CB -0.151 28.594 28.738 0.012 0.000 0.904 270 Q HN 0.430 nan 8.270 nan 0.000 0.420 271 L N 0.483 121.757 121.223 0.085 0.000 2.129 271 L HA -0.235 4.106 4.340 0.001 0.000 0.212 271 L C 2.339 179.357 176.870 0.247 0.000 1.087 271 L CA 0.865 55.795 54.840 0.150 0.000 0.757 271 L CB -0.303 41.747 42.059 -0.015 0.000 0.896 271 L HN 0.329 nan 8.230 nan 0.000 0.434 272 L N -1.008 120.297 121.223 0.136 0.000 2.313 272 L HA -0.129 4.212 4.340 0.001 0.000 0.214 272 L C 1.704 178.677 176.870 0.170 0.000 1.119 272 L CA 0.583 55.542 54.840 0.198 0.000 0.809 272 L CB -0.348 41.736 42.059 0.042 0.000 0.933 272 L HN 0.173 nan 8.230 nan 0.000 0.449 273 D N -0.237 120.237 120.400 0.122 0.000 2.323 273 D HA 0.089 4.730 4.640 0.001 0.000 0.209 273 D C 1.053 177.413 176.300 0.099 0.000 0.973 273 D CA 0.262 54.317 54.000 0.091 0.000 0.874 273 D CB 0.126 40.960 40.800 0.057 0.000 0.930 273 D HN 0.160 nan 8.370 nan 0.000 0.521 274 L N 0.868 122.176 121.223 0.141 0.000 2.503 274 L HA -0.022 4.319 4.340 0.001 0.000 0.287 274 L C 0.567 177.483 176.870 0.076 0.000 1.252 274 L CA 0.294 55.200 54.840 0.109 0.000 0.835 274 L CB 0.124 42.286 42.059 0.172 0.000 1.099 274 L HN -0.106 nan 8.230 nan 0.000 0.516 275 D N 1.349 121.747 120.400 -0.004 0.000 2.414 275 D HA 0.278 4.918 4.640 0.001 0.000 0.232 275 D C -1.870 174.358 176.300 -0.120 0.000 1.070 275 D CA -2.084 51.901 54.000 -0.025 0.000 0.839 275 D CB 1.775 42.558 40.800 -0.028 0.000 1.079 275 D HN 0.066 nan 8.370 nan 0.000 0.521 276 P HA -0.135 nan 4.420 nan 0.000 0.218 276 P C 0.939 178.124 177.300 -0.191 0.000 1.148 276 P CA 0.852 63.883 63.100 -0.114 0.000 0.822 276 P CB 0.374 32.188 31.700 0.190 0.000 0.784 277 E N -0.545 119.596 120.200 -0.098 0.000 2.072 277 E HA -0.086 4.265 4.350 0.001 0.000 0.191 277 E C 2.095 178.619 176.600 -0.126 0.000 0.985 277 E CA 0.986 57.335 56.400 -0.085 0.000 0.801 277 E CB -0.966 28.709 29.700 -0.042 0.000 0.750 277 E HN 0.133 nan 8.360 nan 0.000 0.452 278 V N 1.945 121.776 119.914 -0.139 0.000 2.307 278 V HA -0.179 3.941 4.120 0.001 0.000 0.245 278 V C 2.178 178.143 176.094 -0.215 0.000 1.045 278 V CA 1.585 63.803 62.300 -0.137 0.000 1.024 278 V CB -0.342 31.419 31.823 -0.104 0.000 0.651 278 V HN 0.147 nan 8.190 nan 0.000 0.449 279 E N 0.202 120.172 120.200 -0.383 0.000 2.216 279 E HA -0.115 4.235 4.350 0.001 0.000 0.192 279 E C 2.097 178.267 176.600 -0.717 0.000 0.988 279 E CA 1.397 57.455 56.400 -0.569 0.000 0.834 279 E CB -0.475 28.595 29.700 -1.050 0.000 0.772 279 E HN 0.821 nan 8.360 nan 0.000 0.479 280 C N -0.125 118.767 119.300 -0.679 0.000 2.536 280 C HA 0.261 4.722 4.460 0.001 0.000 0.285 280 C C 2.047 176.918 174.990 -0.198 0.000 1.371 280 C CA -0.357 58.413 59.018 -0.413 0.000 1.675 280 C CB -1.687 25.959 27.740 -0.158 0.000 1.689 280 C HN 0.187 nan 8.230 nan 0.000 0.589 281 L N 0.294 121.394 121.223 -0.205 0.000 2.408 281 L HA 0.210 4.550 4.340 0.001 0.000 0.215 281 L C 2.001 178.797 176.870 -0.123 0.000 1.081 281 L CA 0.542 55.306 54.840 -0.125 0.000 0.840 281 L CB -0.673 41.328 42.059 -0.098 0.000 1.002 281 L HN 0.327 nan 8.230 nan 0.000 0.468 282 K N 1.763 122.054 120.400 -0.181 0.000 2.530 282 K HA 0.377 4.698 4.320 0.001 0.000 0.280 282 K C 0.334 176.847 176.600 -0.144 0.000 1.004 282 K CA 0.516 56.691 56.287 -0.187 0.000 1.071 282 K CB -0.530 31.743 32.500 -0.378 0.000 0.876 282 K HN 0.275 nan 8.250 nan 0.000 0.487 283 A N 1.782 124.550 122.820 -0.087 0.000 2.425 283 A HA 0.525 4.846 4.320 0.001 0.000 0.249 283 A C 1.291 178.844 177.584 -0.051 0.000 1.084 283 A CA 0.888 52.892 52.037 -0.055 0.000 0.781 283 A CB -1.078 17.902 19.000 -0.034 0.000 1.019 283 A HN 2.637 nan 8.150 nan 0.000 0.490 284 N N 0.299 118.980 118.700 -0.031 0.000 2.699 284 N HA 0.097 4.837 4.740 0.001 0.000 0.257 284 N C 0.165 175.665 175.510 -0.016 0.000 1.077 284 N CA 1.640 54.681 53.050 -0.016 0.000 0.702 284 N CB -2.187 36.295 38.487 -0.009 0.000 0.886 284 N HN 2.218 nan 8.380 nan 0.000 0.549 285 T N -2.910 111.644 114.554 -0.001 0.000 2.838 285 T HA 0.617 4.967 4.350 0.001 0.000 0.292 285 T C -0.559 174.198 174.700 0.094 0.000 1.113 285 T CA -0.684 61.453 62.100 0.062 0.000 1.008 285 T CB 1.662 70.606 68.868 0.127 0.000 1.259 285 T HN 0.523 nan 8.240 nan 0.000 0.520 286 N N 0.498 119.273 118.700 0.125 0.000 2.414 286 N HA 0.129 4.869 4.740 0.001 0.000 0.256 286 N C 0.727 176.347 175.510 0.184 0.000 1.029 286 N CA -0.092 53.016 53.050 0.096 0.000 0.948 286 N CB 1.258 39.761 38.487 0.027 0.000 1.102 286 N HN 0.688 nan 8.380 nan 0.000 0.496 287 E N 2.067 122.361 120.200 0.158 0.000 2.110 287 E HA -0.119 4.232 4.350 0.001 0.000 0.193 287 E C 1.606 178.301 176.600 0.158 0.000 0.988 287 E CA 0.980 57.497 56.400 0.194 0.000 0.804 287 E CB 0.304 30.069 29.700 0.108 0.000 0.745 287 E HN 0.449 nan 8.360 nan 0.000 0.458 288 V N 1.834 121.796 119.914 0.080 0.000 2.392 288 V HA -0.259 3.862 4.120 0.001 0.000 0.249 288 V C 2.338 178.442 176.094 0.016 0.000 1.059 288 V CA 1.411 63.739 62.300 0.046 0.000 1.051 288 V CB -0.431 31.401 31.823 0.016 0.000 0.658 288 V HN 0.306 nan 8.190 nan 0.000 0.455 289 L N -1.098 120.098 121.223 -0.045 0.000 2.012 289 L HA -0.223 4.118 4.340 0.001 0.000 0.210 289 L C 2.265 178.970 176.870 -0.275 0.000 1.073 289 L CA 2.271 56.989 54.840 -0.205 0.000 0.748 289 L CB -0.236 41.611 42.059 -0.354 0.000 0.891 289 L HN 0.388 nan 8.230 nan 0.000 0.431 290 W N -0.802 120.490 121.300 -0.014 0.000 2.518 290 W HA 0.048 4.709 4.660 0.001 0.000 0.273 290 W C 2.565 179.064 176.519 -0.033 0.000 1.247 290 W CA 0.706 58.024 57.345 -0.045 0.000 1.288 290 W CB -0.417 29.030 29.460 -0.021 0.000 1.107 290 W HN 0.227 nan 8.180 nan 0.000 0.586 291 A N 0.167 123.096 122.820 0.182 0.000 1.883 291 A HA -0.189 4.132 4.320 0.001 0.000 0.217 291 A C 2.011 179.635 177.584 0.067 0.000 1.186 291 A CA 2.161 54.261 52.037 0.107 0.000 0.624 291 A CB -1.127 17.923 19.000 0.083 0.000 0.822 291 A HN 0.087 nan 8.150 nan 0.000 0.444 292 V N -0.349 119.598 119.914 0.055 0.000 2.515 292 V HA -0.197 3.924 4.120 0.001 0.000 0.250 292 V C 2.544 178.732 176.094 0.158 0.000 1.058 292 V CA 1.823 64.183 62.300 0.100 0.000 1.064 292 V CB -0.441 31.449 31.823 0.111 0.000 0.675 292 V HN 0.387 nan 8.190 nan 0.000 0.461 293 V N 0.157 120.080 119.914 0.016 0.000 2.358 293 V HA -0.200 3.921 4.120 0.001 0.000 0.246 293 V C 2.679 178.810 176.094 0.063 0.000 1.047 293 V CA 1.721 63.991 62.300 -0.049 0.000 1.035 293 V CB -1.069 30.529 31.823 -0.375 0.000 0.658 293 V HN 0.550 nan 8.190 nan 0.000 0.452 294 A N 0.563 123.430 122.820 0.079 0.000 1.859 294 A HA -0.236 4.085 4.320 0.001 0.000 0.217 294 A C 2.451 180.051 177.584 0.025 0.000 1.198 294 A CA 2.453 54.531 52.037 0.068 0.000 0.629 294 A CB -1.090 17.949 19.000 0.065 0.000 0.830 294 A HN 0.623 nan 8.150 nan 0.000 0.446 295 A N -2.075 120.722 122.820 -0.039 0.000 2.084 295 A HA -0.030 4.290 4.320 0.001 0.000 0.221 295 A C 1.388 178.777 177.584 -0.325 0.000 1.161 295 A CA 1.530 53.441 52.037 -0.210 0.000 0.653 295 A CB -0.625 18.177 19.000 -0.331 0.000 0.802 295 A HN 0.510 nan 8.150 nan 0.000 0.457 296 F N -1.014 118.950 119.950 0.023 0.000 2.708 296 F HA 0.436 4.964 4.527 0.001 0.000 0.300 296 F C 1.247 177.085 175.800 0.063 0.000 1.118 296 F CA 0.537 58.558 58.000 0.035 0.000 1.307 296 F CB -0.073 38.950 39.000 0.038 0.000 0.986 296 F HN 0.228 nan 8.300 nan 0.000 0.522 297 T N 0.000 114.656 114.554 0.170 0.000 3.816 297 T HA 0.000 4.350 4.350 0.001 0.000 0.228 297 T CA 0.000 62.187 62.100 0.146 0.000 1.349 297 T CB 0.000 68.949 68.868 0.135 0.000 0.612 297 T HN 0.000 nan 8.240 nan 0.000 0.658